122
  Mrv0541 02231216062D          

 19 21  0  0  0  0            999 V2000
    1.9586    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441   -1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441    0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731    0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875    0.0413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731    1.2788    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2550   -1.0386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550    0.2963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774   -1.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024   -1.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024    0.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774    0.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649    1.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  1   9   1
M  END
> <DATABASE_ID>
DB02287

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=[NH2+])C1=CC2=C(C=C1)N=C(N2)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N4O/c15-13(16)8-5-6-10-11(7-8)18-14(17-10)9-3-1-2-4-12(9)19/h1-7,19H,(H3,15,16)(H,17,18)/p+1

> <INCHI_KEY>
URJKRCBBKTXOHS-UHFFFAOYSA-O

> <FORMULA>
C14H13N4O

> <MOLECULAR_WEIGHT>
253.2792

> <EXACT_MASS>
253.108936058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9967150464447728

> <JCHEM_AVERAGE_POLARIZABILITY>
27.55597859966257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{amino[2-(2-hydroxyphenyl)-1H-1,3-benzodiazol-6-yl]methylidene}azanium

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
1.4467351796383707

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.55270485311544

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.09186462749169

> <JCHEM_PKA_STRONGEST_BASIC>
11.546448311037866

> <JCHEM_POLAR_SURFACE_AREA>
100.52

> <JCHEM_REFRACTIVITY>
94.5235

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02287

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00728; EXPT00016; DB02193

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2-hydroxy-phenyl)-3H-benzoimidazole-5-carboxamidine

> <SYNONYMS>
[2-(2-Hydroxyphenyl)-1H-benzimidazol-5-yl](imino)methanaminium

$$$$